Thanks for answer. It was simpler than I expected =D. Can you help me with another question, this time about the kgrid_Monkhorst_Pack block. How can I define this or where can I find information about the construction of this block? Thanks so much.
Em 28 de dezembro de 2010 18:01, Marcos Veríssimo Alves < [email protected]> escreveu: > Edroaldo, > > The components of the lattice vectors > > ai=LatticConstant*(aix,aiy,aiz), i=1,2,3 > > in the example for the (5,0) nanotube are such that you have a triangular > lattice in the xy plane with vectors 25 Angstroms long, and the third vector > is much shorter that the ones in the xy plane. Therefore, your tube would be > directed along the z axis, and separated from its periodic images by 25 > Angstroms. No need to get computer software for that, just plain old Kittel > or Ashcroft :) > > Marcos > > > On Tue, Dec 28, 2010 at 12:28 PM, Edroaldo Lummertz da Rocha < > [email protected]> wrote: > >> Hello, I am a beginner in SIESTA and Carbon Nanotubes and would like to >> know if someone could me give some direction. I have searched in Carbon >> Nanotubes literature about the Lattice Vectors of this structures but I can >> not see a relationship between this and the LatticeVectors block that I need >> define to SIESTA execution, especially in the SIESTA Carbon Nanotube (5,0) >> example in the /Tests folder of SIESTA, for example: >> >> LatticeConstant 25.0 Ang # Lattice constant alat >> %block LatticeVectors # Lattice vectors, in units of alat >> 1.0 0.0000 0.0 >> -0.50 0.86602540378444 0.00 >> 0.0 0.0 0.1704 # distance along z ==> dCC=1.42 AA >> %endblock LatticeVectors >> >> How can I get this LatticeVectors? Is it calculated from a software? I am >> sorry if this is redundant, but I could not find this information yet. Any >> direction will be very usefull. Thanks so much. >> >> >> > -- Edroaldo Lummertz da Rocha Doutorando em Ciência e Engenharia de Materiais GruDE - EEL - CTC - UFSC Phn. ---- http://www.grude.ufsc.br Mude Sua Vida, Mude o Mundo
